1-[(E)-1-diphenylphosphoryl-2-phenylselanylethenyl]-4-pentylbenzene

C31H31OPSe — CID 25228624

IUPAC1-[(E)-1-diphenylphosphoryl-2-phenylselanylethenyl]-4-pentylbenzene
SMILESCCCCCc1ccc(/C(=C\[Se]c2ccccc2)P(=O)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C31H31OPSe/c1-2-3-7-14-26-21-23-27(24-22-26)31(25-34-30-19-12-6-13-20-30)33(32,28-15-8-4-9-16-28)29-17-10-5-11-18-29/h4-6,8-13,15-25H,2-3,7,14H2,1H3/b31-25+
InChIKeyPQIQTXSOWJGFSU-QCKNELIISA-N
MW529.52 g/mol
LogP6.76
Rot. Bonds10

About 1-[(E)-1-diphenylphosphoryl-2-phenylselanylethenyl]-4-pentylbenzene

1-[(E)-1-diphenylphosphoryl-2-phenylselanylethenyl]-4-pentylbenzene (PubChem CID 25228624) has the molecular formula C31H31OPSe and a molecular weight of 529.52 g/mol. Its IUPAC name is 1-[(E)-1-diphenylphosphoryl-2-phenylselanylethenyl]-4-pentylbenzene.

Molecular Properties

Compound Name1-[(E)-1-diphenylphosphoryl-2-phenylselanylethenyl]-4-pentylbenzene
PubChem CID25228624
Molecular FormulaC31H31OPSe
Molecular Weight529.52 g/mol
Exact Mass530.13
IUPAC Name1-[(E)-1-diphenylphosphoryl-2-phenylselanylethenyl]-4-pentylbenzene
SMILESCCCCCc1ccc(/C(=C\[Se]c2ccccc2)P(=O)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C31H31OPSe/c1-2-3-7-14-26-21-23-27(24-22-26)31(25-34-30-19-12-6-13-20-30)33(32,28-15-8-4-9-16-28)29-17-10-5-11-18-29/h4-6,8-13,15-25H,2-3,7,14H2,1H3/b31-25+
InChIKeyPQIQTXSOWJGFSU-QCKNELIISA-N
XLogP6.76
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.52
LogP ≤ 56.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-1-diphenylphosphoryl-2-phenylselanylethenyl]-4-pentylbenzene?
The IUPAC name of 1-[(E)-1-diphenylphosphoryl-2-phenylselanylethenyl]-4-pentylbenzene (CID 25228624) is 1-[(E)-1-diphenylphosphoryl-2-phenylselanylethenyl]-4-pentylbenzene.
What is the SMILES notation for 1-[(E)-1-diphenylphosphoryl-2-phenylselanylethenyl]-4-pentylbenzene?
The canonical SMILES for 1-[(E)-1-diphenylphosphoryl-2-phenylselanylethenyl]-4-pentylbenzene is CCCCCc1ccc(/C(=C\[Se]c2ccccc2)P(=O)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 1-[(E)-1-diphenylphosphoryl-2-phenylselanylethenyl]-4-pentylbenzene?
The InChIKey is PQIQTXSOWJGFSU-QCKNELIISA-N. The full InChI is InChI=1S/C31H31OPSe/c1-2-3-7-14-26-21-23-27(24-22-26)31(25-34-30-19-12-6-13-20-30)33(32,28-15-8-4-9-16-28)29-17-10-5-11-18-29/h4-6,8-13,15-25H,2-3,7,14H2,1H3/b31-25+.
What are the key properties of 1-[(E)-1-diphenylphosphoryl-2-phenylselanylethenyl]-4-pentylbenzene?
1-[(E)-1-diphenylphosphoryl-2-phenylselanylethenyl]-4-pentylbenzene has a molecular weight of 529.52 g/mol, XLogP of 6.76, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-1-diphenylphosphoryl-2-phenylselanylethenyl]-4-pentylbenzene is sourced from PubChem (CID 25228624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).